FMO DATABASE

FMODB ID: PLQL9

Calculation Name: 3G39-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G39

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX17

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1949778.272403
FMO2-HF: Nuclear repulsion	1877684.753736
FMO2-HF: Total energy	-72093.518667
FMO2-MP2: Total energy	-72298.421906

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)

Summations of interaction energy for fragment #1(A:0:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.575	0.217	1.635	-1.74	-1.689	-0.013

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	CYS	0	-0.012	0.014	3.851	0.892	1.760	-0.013	-0.387	-0.468	-0.001
4	A	3	PRO	0	0.003	0.002	7.125	-0.031	-0.031	0.000	0.000	0.000	0.000
5	A	4	SER	0	0.034	0.030	9.332	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.041	0.010	12.269	0.083	0.083	0.000	0.000	0.000	0.000
7	A	15	CYS	0	-0.145	-0.066	11.675	0.020	0.020	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.005	0.003	12.904	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.011	0.007	10.724	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.058	0.027	10.142	0.057	0.057	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.000	0.003	8.789	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.039	0.036	9.982	0.037	0.037	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.020	-0.029	8.695	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.813	-0.899	11.500	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.015	0.006	15.945	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.063	0.032	19.597	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.793	0.912	17.540	0.185	0.185	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.014	-0.012	21.062	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.083	-0.018	16.595	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.050	0.011	20.534	0.017	0.017	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.040	-0.014	17.933	0.013	0.013	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.046	0.015	13.479	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.020	0.019	11.552	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.038	0.024	9.888	0.062	0.062	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.016	-0.005	6.606	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.000	0.006	5.664	-0.299	-0.299	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.010	0.023	3.574	0.209	0.396	0.006	-0.053	-0.140	0.000
28	A	29	THR	0	0.016	0.005	5.104	-0.180	-0.176	-0.001	-0.005	0.002	0.000
29	A	30	THR	0	0.034	0.036	5.990	-0.092	-0.092	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.035	-0.029	7.797	-0.226	-0.226	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.022	0.012	9.505	0.009	0.009	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.035	0.042	13.008	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.005	0.001	12.119	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.003	0.002	14.463	0.013	0.013	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.011	-0.011	15.032	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.034	0.037	18.381	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.764	-0.868	21.893	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.072	-0.032	19.392	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	40	GLN	0	0.045	0.017	23.105	0.016	0.016	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.019	0.010	19.095	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.023	0.003	23.094	0.010	0.010	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.904	0.941	23.685	0.023	0.023	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.012	0.004	18.690	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.890	-0.945	16.564	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.016	-0.026	18.485	0.014	0.014	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.053	0.035	17.380	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.051	-0.008	14.026	0.032	0.032	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.050	0.018	13.051	0.017	0.017	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.819	-0.893	14.343	0.193	0.193	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.877	0.922	6.448	-0.770	-0.770	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.017	0.011	9.198	0.125	0.125	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.030	0.017	11.921	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.032	-0.018	11.266	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.009	0.016	12.702	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.012	0.001	14.828	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.807	0.849	16.887	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.011	0.002	16.457	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.788	-0.854	18.552	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.008	-0.017	18.866	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.823	-0.886	21.908	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.019	-0.028	24.593	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.019	-0.007	21.910	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.010	0.003	25.761	0.008	0.008	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.011	-0.005	22.522	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.035	0.015	26.606	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.055	-0.024	26.874	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.024	0.027	23.396	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.002	0.011	21.171	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.064	0.022	24.306	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.031	0.003	23.644	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.025	0.010	19.374	0.015	0.015	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.041	0.008	19.203	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.776	-0.861	20.943	0.106	0.106	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.942	0.980	16.956	-0.174	-0.174	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.014	0.028	15.956	0.024	0.024	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.005	0.007	18.775	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.010	0.011	15.939	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.011	0.016	18.339	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.055	0.021	20.262	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.032	0.008	21.652	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.016	0.017	21.467	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.002	-0.013	22.854	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.009	-0.009	23.767	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.022	-0.013	26.360	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.729	-0.825	28.162	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.011	0.009	25.488	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.044	0.008	29.433	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.006	0.012	27.145	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.971	0.988	31.170	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.014	-0.007	32.446	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.024	0.030	28.201	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.010	0.013	26.965	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.973	0.982	30.011	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.047	0.012	30.176	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.012	0.027	26.214	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.051	0.013	25.451	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.761	-0.842	27.375	0.061	0.061	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.077	-0.031	23.504	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.017	0.011	22.296	0.011	0.011	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.932	0.957	23.431	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.040	-0.027	22.801	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.029	0.013	24.521	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	THR	0	0.003	-0.027	25.994	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	HIS	0	-0.023	0.014	26.418	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.005	0.000	26.245	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	TRP	0	-0.047	-0.007	25.265	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.019	-0.020	28.604	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.038	0.005	31.264	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.004	-0.003	32.419	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.025	0.015	29.898	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.014	0.026	33.423	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.027	-0.014	30.514	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.858	-0.932	36.808	0.005	0.005	0.000	0.000	0.000	0.000
114	A	147	CYS	0	-0.005	0.003	38.894	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.032	0.031	41.517	0.001	0.001	0.000	0.000	0.000	0.000
116	A	167	CYS	0	0.002	0.067	39.193	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.031	-0.031	40.475	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.754	-0.841	35.543	0.022	0.022	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.024	0.004	35.921	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.021	-0.010	37.566	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.056	-0.029	30.523	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.031	0.025	32.118	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.025	-0.019	34.760	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.873	0.896	37.992	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	126	TRP	0	-0.004	0.000	29.901	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.022	-0.001	34.619	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.078	-0.040	36.241	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.049	-0.031	36.665	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	HIS	1	0.866	0.947	33.237	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.045	0.027	34.676	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.020	0.005	35.858	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.014	0.018	29.840	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.011	0.007	30.957	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.013	0.017	30.855	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.067	0.040	32.627	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.027	-0.050	31.726	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.019	-0.005	32.984	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.039	0.021	34.777	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.001	0.020	34.505	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.872	-0.972	36.062	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.044	0.050	36.614	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.795	-0.861	37.663	0.012	0.012	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.035	-0.025	35.928	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.010	0.014	34.971	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.945	0.972	36.779	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.052	0.020	39.599	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.002	0.011	41.334	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.004	-0.039	44.741	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.077	-0.028	42.317	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	THR	0	0.007	-0.001	44.180	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	PRO	0	0.001	0.008	41.427	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.050	0.007	37.005	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.864	0.907	39.398	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.049	-0.005	40.766	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.031	-0.019	41.869	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.026	-0.032	44.513	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.757	-0.854	43.329	0.023	0.023	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.034	-0.010	46.449	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.003	-0.001	46.706	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.063	-0.016	42.914	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.023	-0.018	44.521	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.068	0.028	42.512	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.056	-0.037	43.005	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.937	0.980	44.466	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	168	NME	0	0.039	0.035	38.811	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	HOH	0	0.005	-0.011	32.909	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	HOH	0	-0.014	-0.028	33.412	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	HOH	0	-0.011	-0.013	42.586	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	HOH	0	-0.028	-0.029	34.172	0.000	0.000	0.000	0.000	0.000	0.000
170	A	175	HOH	0	-0.014	-0.012	16.563	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	176	HOH	0	-0.027	-0.024	10.265	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	177	HOH	0	-0.016	-0.014	22.309	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	HOH	0	-0.022	-0.026	38.676	0.001	0.001	0.000	0.000	0.000	0.000
174	A	179	HOH	0	-0.034	-0.028	17.534	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	180	HOH	0	0.011	-0.005	13.230	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	181	HOH	0	-0.035	-0.021	23.942	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	182	HOH	0	-0.009	0.001	24.235	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	183	HOH	0	0.023	0.001	36.353	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	HOH	0	0.005	-0.008	31.172	0.001	0.001	0.000	0.000	0.000	0.000
180	A	185	HOH	0	-0.060	-0.047	31.031	0.000	0.000	0.000	0.000	0.000	0.000
181	A	186	HOH	0	0.031	0.012	29.251	0.001	0.001	0.000	0.000	0.000	0.000
182	A	187	HOH	0	0.052	0.043	16.584	0.000	0.000	0.000	0.000	0.000	0.000
183	A	188	HOH	0	-0.036	-0.025	38.154	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	189	HOH	0	-0.006	-0.016	24.762	0.002	0.002	0.000	0.000	0.000	0.000
185	A	190	HOH	0	-0.019	-0.022	18.272	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	191	HOH	0	-0.018	-0.009	25.406	0.004	0.004	0.000	0.000	0.000	0.000
187	A	192	HOH	0	0.043	0.033	37.453	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	HOH	0	0.001	-0.002	20.607	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	194	HOH	0	-0.017	-0.026	22.351	0.003	0.003	0.000	0.000	0.000	0.000
190	A	195	HOH	0	-0.019	-0.032	7.022	0.090	0.090	0.000	0.000	0.000	0.000
191	A	196	HOH	0	-0.015	-0.026	10.226	0.007	0.007	0.000	0.000	0.000	0.000
192	A	197	HOH	0	0.007	-0.007	24.049	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	198	HOH	0	-0.021	-0.019	17.850	0.005	0.005	0.000	0.000	0.000	0.000
194	A	199	HOH	0	-0.012	-0.006	24.630	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	HOH	0	-0.030	-0.025	15.302	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	HOH	0	-0.046	-0.028	17.892	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	HOH	0	-0.048	-0.033	14.075	0.007	0.007	0.000	0.000	0.000	0.000
198	A	203	HOH	0	0.005	-0.005	16.177	0.003	0.003	0.000	0.000	0.000	0.000
199	A	204	HOH	0	0.027	0.021	19.029	0.009	0.009	0.000	0.000	0.000	0.000
200	A	205	HOH	0	-0.014	-0.013	35.548	0.001	0.001	0.000	0.000	0.000	0.000
201	A	206	HOH	0	-0.043	-0.050	17.071	0.006	0.006	0.000	0.000	0.000	0.000
202	A	207	HOH	0	-0.013	-0.016	7.842	0.020	0.020	0.000	0.000	0.000	0.000
203	A	208	HOH	0	-0.027	-0.021	10.642	0.016	0.016	0.000	0.000	0.000	0.000
204	A	210	HOH	0	0.021	0.009	2.661	-0.659	-0.588	1.242	-0.699	-0.615	-0.007
205	A	211	HOH	0	-0.031	-0.021	25.168	0.000	0.000	0.000	0.000	0.000	0.000
206	A	213	HOH	0	0.005	-0.009	37.913	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	214	HOH	0	0.006	0.002	14.837	0.014	0.014	0.000	0.000	0.000	0.000
208	A	215	HOH	0	-0.018	-0.013	38.226	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	216	HOH	0	-0.052	-0.044	19.069	0.001	0.001	0.000	0.000	0.000	0.000
210	A	218	HOH	0	-0.031	-0.030	10.864	0.031	0.031	0.000	0.000	0.000	0.000
211	A	219	HOH	0	-0.067	-0.042	22.555	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	HOH	0	0.000	0.004	29.326	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	221	HOH	0	-0.032	-0.024	34.984	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	223	HOH	0	-0.026	-0.026	27.846	0.001	0.001	0.000	0.000	0.000	0.000
215	A	225	HOH	0	-0.050	-0.033	32.538	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	227	HOH	0	0.007	0.015	33.360	0.001	0.001	0.000	0.000	0.000	0.000
217	A	229	HOH	0	0.004	0.001	11.887	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	230	HOH	0	-0.028	-0.018	32.291	0.000	0.000	0.000	0.000	0.000	0.000
219	A	231	HOH	0	-0.026	-0.028	37.516	0.001	0.001	0.000	0.000	0.000	0.000
220	A	234	HOH	0	-0.042	-0.033	32.212	0.000	0.000	0.000	0.000	0.000	0.000
221	A	236	HOH	0	-0.023	-0.026	26.027	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	237	HOH	0	-0.011	-0.011	25.513	0.001	0.001	0.000	0.000	0.000	0.000
223	A	239	HOH	0	-0.026	-0.033	36.829	0.001	0.001	0.000	0.000	0.000	0.000
224	A	240	HOH	0	-0.022	-0.004	32.644	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	241	HOH	0	0.016	0.010	26.899	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	242	HOH	0	0.019	0.014	26.763	0.002	0.002	0.000	0.000	0.000	0.000
227	A	243	HOH	0	-0.035	-0.031	37.147	0.001	0.001	0.000	0.000	0.000	0.000
228	A	245	HOH	0	-0.010	-0.020	37.047	0.000	0.000	0.000	0.000	0.000	0.000
229	A	246	HOH	0	-0.043	-0.031	17.347	0.001	0.001	0.000	0.000	0.000	0.000
230	A	247	HOH	0	0.012	-0.002	7.266	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	248	HOH	0	-0.015	-0.010	40.925	0.001	0.001	0.000	0.000	0.000	0.000
232	A	250	HOH	0	-0.029	-0.020	20.304	0.001	0.001	0.000	0.000	0.000	0.000
233	A	251	HOH	0	0.031	0.026	9.001	0.004	0.004	0.000	0.000	0.000	0.000
234	A	252	HOH	0	0.004	0.023	39.561	0.000	0.000	0.000	0.000	0.000	0.000
235	A	253	HOH	0	-0.021	-0.013	10.752	0.012	0.012	0.000	0.000	0.000	0.000
236	A	254	HOH	0	-0.039	-0.023	2.885	-0.188	0.474	0.401	-0.596	-0.468	-0.005
237	A	255	HOH	0	-0.037	-0.029	7.890	-0.070	-0.070	0.000	0.000	0.000	0.000
238	A	257	HOH	0	-0.029	-0.018	26.474	0.000	0.000	0.000	0.000	0.000	0.000
239	A	258	HOH	0	-0.001	-0.006	9.756	0.024	0.024	0.000	0.000	0.000	0.000
240	A	260	HOH	0	-0.027	-0.016	39.187	0.000	0.000	0.000	0.000	0.000	0.000
241	A	261	HOH	0	-0.049	-0.040	21.663	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	262	HOH	0	-0.007	0.005	23.983	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	266	HOH	0	-0.036	-0.028	25.620	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	267	HOH	0	0.031	0.032	10.300	0.020	0.020	0.000	0.000	0.000	0.000
245	A	268	HOH	0	0.025	0.012	5.865	-0.092	-0.092	0.000	0.000	0.000	0.000
246	A	269	HOH	0	-0.021	-0.014	29.068	0.001	0.001	0.000	0.000	0.000	0.000
247	A	270	HOH	0	-0.031	-0.027	43.910	0.000	0.000	0.000	0.000	0.000	0.000
248	A	271	HOH	0	-0.046	-0.026	33.674	0.000	0.000	0.000	0.000	0.000	0.000
249	A	275	HOH	0	-0.040	-0.036	32.181	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	277	HOH	0	-0.037	-0.022	24.890	0.004	0.004	0.000	0.000	0.000	0.000
251	A	278	HOH	0	0.001	-0.010	28.264	0.002	0.002	0.000	0.000	0.000	0.000
252	A	279	HOH	0	-0.024	-0.023	29.620	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	280	HOH	0	-0.013	-0.015	31.697	0.001	0.001	0.000	0.000	0.000	0.000
254	A	283	HOH	0	0.029	0.028	30.270	0.001	0.001	0.000	0.000	0.000	0.000
255	A	284	HOH	0	-0.033	-0.020	30.226	0.000	0.000	0.000	0.000	0.000	0.000
256	A	287	HOH	0	-0.073	-0.066	41.830	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	288	HOH	0	-0.055	-0.043	38.957	0.000	0.000	0.000	0.000	0.000	0.000
258	A	289	HOH	0	0.040	0.030	47.333	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)